2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 454048
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C21H35N3O3/c25-19-14-21(6-2-1-3-7-21)17-24(19)16-20(26)23-8-4-18(5-9-23)15-22-10-12-27-13-11-22/h18H,1-17H2
• InChIKey: XRZXAFSMWUPHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.478233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6956055
• LogD (pH = 7.4): 0.04876768
• Log P: 0.6443198
• 摩尔折射率: 105.0689 cm^3
• 极化性: 41.139202 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4